3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]cyclopent-3-ene-1,2-dione;hydrobromide

C20H24BrO2P — CID 173443004

IUPAC3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]cyclopent-3-ene-1,2-dione;hydrobromide
SMILESBr.CC(C=CC1=C(C)C(=O)C(=O)C1(C)C)=CCc1ccccc1P
InChIInChI=1S/C20H23O2P.BrH/c1-13(9-11-15-7-5-6-8-17(15)23)10-12-16-14(2)18(21)19(22)20(16,3)4;/h5-10,12H,11,23H2,1-4H3;1H
InChIKeyHTSMWZVRYWLSNS-UHFFFAOYSA-N
MW407.29 g/mol
LogP4.30
Rot. Bonds4

About 3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]cyclopent-3-ene-1,2-dione;hydrobromide

3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]cyclopent-3-ene-1,2-dione;hydrobromide (PubChem CID 173443004) has the molecular formula C20H24BrO2P and a molecular weight of 407.29 g/mol. Its IUPAC name is 3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]cyclopent-3-ene-1,2-dione;hydrobromide.

Molecular Properties

Compound Name3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]cyclopent-3-ene-1,2-dione;hydrobromide
PubChem CID173443004
Molecular FormulaC20H24BrO2P
Molecular Weight407.29 g/mol
Exact Mass406.07
IUPAC Name3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]cyclopent-3-ene-1,2-dione;hydrobromide
SMILESBr.CC(C=CC1=C(C)C(=O)C(=O)C1(C)C)=CCc1ccccc1P
InChIInChI=1S/C20H23O2P.BrH/c1-13(9-11-15-7-5-6-8-17(15)23)10-12-16-14(2)18(21)19(22)20(16,3)4;/h5-10,12H,11,23H2,1-4H3;1H
InChIKeyHTSMWZVRYWLSNS-UHFFFAOYSA-N
XLogP4.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]cyclopent-3-ene-1,2-dione;hydrobromide?
The IUPAC name of 3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]cyclopent-3-ene-1,2-dione;hydrobromide (CID 173443004) is 3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]cyclopent-3-ene-1,2-dione;hydrobromide.
What is the SMILES notation for 3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]cyclopent-3-ene-1,2-dione;hydrobromide?
The canonical SMILES for 3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]cyclopent-3-ene-1,2-dione;hydrobromide is Br.CC(C=CC1=C(C)C(=O)C(=O)C1(C)C)=CCc1ccccc1P.
What is the InChIKey of 3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]cyclopent-3-ene-1,2-dione;hydrobromide?
The InChIKey is HTSMWZVRYWLSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23O2P.BrH/c1-13(9-11-15-7-5-6-8-17(15)23)10-12-16-14(2)18(21)19(22)20(16,3)4;/h5-10,12H,11,23H2,1-4H3;1H.
What are the key properties of 3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]cyclopent-3-ene-1,2-dione;hydrobromide?
3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]cyclopent-3-ene-1,2-dione;hydrobromide has a molecular weight of 407.29 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-4-[3-methyl-5-(2-phosphanylphenyl)penta-1,3-dienyl]cyclopent-3-ene-1,2-dione;hydrobromide is sourced from PubChem (CID 173443004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).